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MMsINC code: MMs03845110

Type: Ionized
Formula: C₂₁H₂₈N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)C(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C21H26N4/c1-3-24-12-14-25(15-13-24)21(17-8-10-22-11-9-17)20-16(2)23-19-7-5-4-6-18(19)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.409 kcal/mol

Physical Properties
Molecular Weight: 336.483 g/mol	logS: -2.69454	SlogP: 0.85952	Reactive groups: 0

Topological Properties
Globularity: 0.259523	Sterimol/B1: 4.41902	Sterimol/B2: 5.16362	Sterimol/B3: 5.68004
Sterimol/B4: 7.51786	Sterimol/L: 13.9895

Surface and Volume Properties
Accessible surface: 603.826	Positive charged surface: 457.531	Negative charged surface: 144.6	Volume: 362.625
Hydrophobic surface: 503.404	Hydrophilic surface: 100.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03845109
PUBCHEM-ZINC06709298